- InChI
- InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)
- InChI Key
- LNETULKMXZVUST-UHFFFAOYSA-N
- Formula
- C11H8O2
- SMILES
- O=C(O)c1cccc2ccccc12
- Molecular Weight1
- 172.18
- CAS
- 86-55-5
- Other Names
-
- 1-Carboxynaphthalene
- 1-Naphthioic acid
- 1-Naphthoic acid
- Naphthalene-«alpha»-carboxylic acid
- naphthoic acid
- «alpha»-Naphthoic acid
- «alpha»-Naphthylcarboxylic acid
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.7009 | Relay (1.0) Calculated Property | |
| ΔcH°solid | [-5150.90; -5110.70] | kJ/mol |
|
| ΔcH°solid | -5110.70 ± 5.10 | kJ/mol | NIST |
| ΔcH°solid | -5150.90 ± 6.70 | kJ/mol | NIST |
| ΔcH°solid | -5138.41 ± 0.88 | kJ/mol | NIST |
| ΔcH°solid | -5138.43 ± 0.87 | kJ/mol | NIST |
| ΔfG° | -92.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -223.10 | kJ/mol | NIST |
| ΔfH°solid | -333.50 ± 1.00 | kJ/mol | NIST |
| ΔfusH° | 25.06 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [110.40; 113.64] | kJ/mol |
|
| ΔsubH° | 110.40 | kJ/mol | NIST |
| ΔsubH° | 113.64 | kJ/mol | NIST |
| ΔsubH° | 113.60 | kJ/mol | NIST |
| ΔvapH° | 91.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [8.29; 8.29] | eV |
|
| IE | 8.29 | eV | NIST |
| IE | 8.29 | eV | NIST |
| log10WS | -3.77 | Aq. Solubility Prediction | |
| logPoct/wat | 2.538 | Crippen Calculated Property | |
| McVol | 130.070 | ml/mol | McGowan Calculated Property |
| Pc | 3791.65 | kPa | Joback Calculated Property |
| Tboil | 573.20 | K | NIST |
| Tc | 897.73 | K | Relay (1.0) Calculated Property |
| Tfus | [433.90; 434.48] | K |
|
| Tfus | 434.48 | K | Aq. Solubility Prediction |
| Tfus | 434.15 ± 2.00 | K | NIST |
| Tfus | 433.90 ± 0.80 | K | NIST |
| Vc | 0.471 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [19.89; 19.89] | kJ/mol | [435.20; 435.20] |
|
| ΔfusH | 19.89 | kJ/mol | 435.20 | NIST |
| ΔfusH | 19.89 | kJ/mol | 435.20 | NIST |
| ΔsubH | [110.40; 110.40] | kJ/mol | [350.00; 350.50] |
|
| ΔsubH | 110.40 ± 0.20 | kJ/mol | 350.00 | NIST |
| ΔsubH | 110.40 ± 0.20 | kJ/mol | 350.50 | NIST |
| ΔvapH | 97.20 | kJ/mol | 515.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [156.75; 385.26] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -5.35600e+01 | |||
| Coefficient B | 9.57500e-01 | |||
| Coefficient C | -7.48080e-04 | |||
| Coefficient D | 2.29400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 156.75 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 201.71 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 240.09 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 272.60 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 299.98 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 322.95 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 342.24 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 358.57 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 372.67 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 385.26 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0012757; 0.0003596] | Pa×s | [434.18; 625.16] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.08094e+01 | |||
| Coefficient B | 1.79974e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 434.18 | |||
| Temperature range, max. | 625.16 | |||
| η | 0.0012757 | Pa×s | 434.18 | Calculated Property |
| η | 0.0010516 | Pa×s | 455.40 | Calculated Property |
| η | 0.0008820 | Pa×s | 476.62 | Calculated Property |
| η | 0.0007508 | Pa×s | 497.84 | Calculated Property |
| η | 0.0006477 | Pa×s | 519.06 | Calculated Property |
| η | 0.0005652 | Pa×s | 540.28 | Calculated Property |
| η | 0.0004984 | Pa×s | 561.50 | Calculated Property |
| η | 0.0004435 | Pa×s | 582.72 | Calculated Property |
| η | 0.0003978 | Pa×s | 603.94 | Calculated Property |
| η | 0.0003596 | Pa×s | 625.16 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.13; 101.64] | kPa | [429.00; 573.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 2.36498e+01 | |||
| Coefficient B | -1.05695e+04 | |||
| Coefficient C | -1.75400e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 429.00 | |||
| Temperature range, max. | 573.00 | |||
| Pvap | 0.13 | kPa | 429.00 | Calculated Property |
| Pvap | 0.34 | kPa | 445.00 | Calculated Property |
| Pvap | 0.83 | kPa | 461.00 | Calculated Property |
| Pvap | 1.91 | kPa | 477.00 | Calculated Property |
| Pvap | 4.14 | kPa | 493.00 | Calculated Property |
| Pvap | 8.53 | kPa | 509.00 | Calculated Property |
| Pvap | 16.80 | kPa | 525.00 | Calculated Property |
| Pvap | 31.76 | kPa | 541.00 | Calculated Property |
| Pvap | 57.80 | kPa | 557.00 | Calculated Property |
| Pvap | 101.64 | kPa | 573.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Naphthalenecarboxylic acid.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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