- InChI
- InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
- InChI Key
- BHHGXPLMPWCGHP-UHFFFAOYSA-N
- Formula
- C8H11N
- SMILES
- NCCc1ccccc1
- Molecular Weight1
- 121.18
- CAS
- 64-04-0
- Other Names
-
- (2-Aminoethyl)benzene
- (2-phenylethyl)amine
- .beta.-phenylethylamine
- 1-Amino-2-phenylethane
- 1-Phenyl-2-amino-athan
- 1-Phenyl-2-aminoethane
- 2-Amino-1-phenylethane
- 2-Amino-fenylethan
- 2-Fenylethylamin
- 2-Phenethylamine
- 2-phenylethanamine
- 2-phenylethylamine
- Ethylamine, 2-phenyl-
- NSC 10811
- Phenethylamine, «beta»
- Phenylethylamine
- ethanamine, 2-phenyl-
- phenethylamine
- «beta»-Aminoethylbenzene
- «beta»-Phenethylamine
- «beta»-Phenylethylamine
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (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).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- 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 | 0.4496 | Relay (1.0) Calculated Property | |
| PAff | 936.20 | kJ/mol | NIST |
| BasG | [900.00; 902.30] | kJ/mol |
|
| BasG | 902.30 | kJ/mol | NIST |
| BasG | 900.00 ± 4.00 | kJ/mol | NIST |
| ΔfG° | 195.34 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 63.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.71 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.80 ± 0.20 | kJ/mol | NIST |
| IE | [8.50; 8.99] | eV |
|
| IE | 8.50 | eV | NIST |
| IE | 8.99 ± 0.20 | eV | NIST |
| log10WS | -1.06 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.188 | Crippen Calculated Property | |
| McVol | 109.800 | ml/mol | McGowan Calculated Property |
| Pc | 3916.03 | kPa | Joback Calculated Property |
| Inp | [1069.90; 1133.00] |
|
|
| Inp | 1103.00 | NIST | |
| Inp | 1125.00 | NIST | |
| Inp | 1100.00 | NIST | |
| Inp | 1120.00 | NIST | |
| Inp | Outlier 1069.90 | NIST | |
| Inp | 1098.00 | NIST | |
| Inp | 1115.00 | NIST | |
| Inp | 1133.00 | NIST | |
| Inp | 1120.00 | NIST | |
| Inp | 1100.70 | NIST | |
| Inp | 1115.00 | NIST | |
| Inp | 1079.00 | NIST | |
| Inp | 1133.00 | NIST | |
| Inp | 1111.00 | NIST | |
| Inp | 1103.00 | NIST | |
| Inp | 1125.00 | NIST | |
| Ip | [1605.00; 1638.00] |
|
|
| Ip | 1605.00 | NIST | |
| Ip | 1622.00 | NIST | |
| Ip | 1638.00 | NIST | |
| Tboil | 470.70 | K | NIST |
| Tc | 699.16 | K | Relay (1.0) Calculated Property |
| Tfus | 213.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.378 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [138.31; 349.50] | 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 | -3.17980e+01 | |||
| Coefficient B | 7.46800e-01 | |||
| Coefficient C | -4.86000e-04 | |||
| Coefficient D | 1.20500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 138.31 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 176.91 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 210.84 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 240.48 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 266.20 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 288.40 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 307.45 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 323.72 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 337.62 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 349.50 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [350.02; 500.47] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.45957e+01 | |||
| Coefficient B | -3.97808e+03 | |||
| Coefficient C | -7.19910e+01 | |||
| Temperature range, min. | 350.02 | |||
| Temperature range, max. | 500.47 | |||
| Pvap | 1.33 | kPa | 350.02 | Calculated Property |
| Pvap | 3.00 | kPa | 366.74 | Calculated Property |
| Pvap | 6.19 | kPa | 383.45 | Calculated Property |
| Pvap | 11.87 | kPa | 400.17 | Calculated Property |
| Pvap | 21.36 | kPa | 416.89 | Calculated Property |
| Pvap | 36.41 | kPa | 433.60 | Calculated Property |
| Pvap | 59.20 | kPa | 450.32 | Calculated Property |
| Pvap | 92.37 | kPa | 467.04 | Calculated Property |
| Pvap | 139.02 | kPa | 483.75 | Calculated Property |
| Pvap | 202.66 | kPa | 500.47 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzeneethanamine.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- The Vaporization Enthalpy and Vapor Pressure of (d)-Amphetamine and of Several Primary Amines Used as Standards at T/K = 298 As Evaluated by Correlation Gas Chromatography and Transpiration
- Experimental Vapor Pressures of 2-Phenylethylamine, Benzylamine, Triethylamine, and cis-2,6-Dimethylpiperidine in the Range between 0.2 Pa and 75 kPa
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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