Chemical Properties of 1-Butyne (CAS 107-00-6)

1-Butyne

PDF Excel Molecule Calculator
InChI
InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3
InChI Key
KDKYADYSIPSCCQ-UHFFFAOYSA-N
Formula
C4H6
SMILES
C#CCC
Molecular Weight1
54.09
CAS
107-00-6
Other Names
  • Butyne-1
  • C2H5C«equiv»CH
  • C2H5C«equiv»CH
  • ETHYLACETYLENE
  • ETHYLETHYNE
  • Ethyl acetylene, inhibited
  • UN 2452
  • but-1-yne
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry. Do not hesitate to contact us for your projects.

Physical Properties

Property Value Unit Source
ω 0.1182 KDB
Δcgas -2596.80 ± 0.84 kJ/mol NIST
μ 0.80 debye KDB
Δf 202.20 kJ/mol KDB
Δc,grossH 2572.53 kJ/mol KDB
Δc,netH 2440.527 kJ/mol KDB
Δfgas [165.20; 166.10] kJ/mol Show Hide
Δfgas 165.30 kJ/mol KDB
Δfgas 165.20 ± 0.88 kJ/mol NIST
Δfgas 166.10 ± 2.10 kJ/mol NIST
Δfus 9.09 kJ/mol Joback Calculated Property
Δvap [23.38; 23.79] kJ/mol Show Hide
Δvap 23.79 kJ/mol NIST
Δvap 23.70 kJ/mol NIST
Δvap 23.38 kJ/mol NIST
IE [10.18; 10.20] eV Show Hide
IE 10.18 ± 0.01 eV NIST
IE Outlier 10.20 ± 0.02 eV NIST
IE 10.18 ± 0.01 eV NIST
IE 10.18 eV NIST
IE 10.18 eV NIST
IE 10.18 ± 0.01 eV NIST
log10WS [-1.24; -1.24]   Show Hide
log10WS -1.24 Aq. Sol...
log10WS -1.24 Estimat...
logPoct/wat 1.030 Crippen Calculated Property
McVol 58.620 ml/mol McGowan Calculated Property
Pc [4600.00; 4600.00] kPa Show Hide
Pc 4600.00 kPa KDB
Pc 4600.00 ± 200.00 kPa NIST
ρc 259.63 ± 10.82 kg/m3 NIST
Inp [385.00; 424.00]   Show Hide
Inp 414.00 NIST
Inp 385.00 NIST
Inp 385.00 NIST
Inp 385.00 NIST
Inp 385.00 NIST
Inp 420.00 NIST
Inp 424.00 NIST
Inp 408.00 NIST
Inp 417.00 NIST
Inp 416.00 NIST
Inp 385.00 NIST
Inp 385.00 NIST
Inp 424.00 NIST
liquid 197.48 J/mol×K NIST
Tboil 281.23 K KDB
Tc [440.00; 463.60] K Show Hide
Tc 440.00 K KDB
Tc 440.00 ± 2.00 K NIST
Tc 463.60 K NIST
Tfus [147.28; 150.65] K Show Hide
Tfus 147.43 K KDB
Tfus 147.45 K Aq. Sol...
Tfus 147.28 ± 0.20 K NIST
Tfus 147.39 ± 0.50 K NIST
Tfus 147.49 ± 0.30 K NIST
Tfus 147.49 ± 0.20 K NIST
Tfus Outlier 150.65 ± 0.60 K NIST
Ttriple [147.41; 147.45] K Show Hide
Ttriple 147.45 ± 0.08 K NIST
Ttriple 147.41 ± 0.06 K NIST
Vc [0.208; 0.208] m3/kmol Show Hide
Vc 0.208 m3/kmol KDB
Vc 0.208 m3/kmol NIST
Zc 0.2615360 KDB
Zra 0.27 KDB

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [80.74; 110.68] J/mol×K [281.04; 454.05] Show Hide
Cp,gas 80.74 J/mol×K 281.04 Joback Calculated Property
Cp,gas 86.28 J/mol×K 309.88 Joback Calculated Property
Cp,gas 91.59 J/mol×K 338.71 Joback Calculated Property
Cp,gas 96.68 J/mol×K 367.55 Joback Calculated Property
Cp,gas 101.55 J/mol×K 396.38 Joback Calculated Property
Cp,gas 106.22 J/mol×K 425.22 Joback Calculated Property
Cp,gas 110.68 J/mol×K 454.05 Joback Calculated Property
Cp,liquid 132.42 J/mol×K 280.00 NIST
ΔfusH [6.03; 6.03] kJ/mol [147.40; 147.43] Show Hide
ΔfusH 6.03 kJ/mol 147.40 NIST
ΔfusH 6.03 kJ/mol 147.40 NIST
ΔfusH 6.03 kJ/mol 147.43 NIST
ΔvapH [24.50; 26.00] kJ/mol [247.00; 281.23] Show Hide
ΔvapH 26.00 kJ/mol 247.00 NIST
ΔvapH 25.80 ± 0.10 kJ/mol 263.00 NIST
ΔvapH 24.50 ± 0.10 kJ/mol 281.00 NIST
ΔvapH 24.98 kJ/mol 281.20 KDB
ΔvapH 24.52 kJ/mol 281.20 NIST
ΔvapH 24.52 kJ/mol 281.23 NIST
ρl 650.00 kg/m3 289.00 KDB
ΔfusS 40.89 J/mol×K 147.43 NIST
γ 0.02 N/m 273.20 KDB
ΔvapS 87.20 J/mol×K 281.23 NIST

Correlations

Property Value Unit Temperature (K) Source
Pvap [1.33; 202.66] kPa [205.17; 300.05] The Yaw... Show Hide
Equationln(Pvp) = A + B/(T + C)
Coefficient A1.44978e+01
Coefficient B-2.46519e+03
Coefficient C-3.16930e+01
Temperature range, min.205.17
Temperature range, max.300.05
Pvap 1.33 kPa 205.17 Calculated Property
Pvap 3.01 kPa 215.71 Calculated Property
Pvap 6.22 kPa 226.25 Calculated Property
Pvap 11.92 kPa 236.80 Calculated Property
Pvap 21.46 kPa 247.34 Calculated Property
Pvap 36.56 kPa 257.88 Calculated Property
Pvap 59.40 kPa 268.42 Calculated Property
Pvap 92.60 kPa 278.97 Calculated Property
Pvap 139.20 kPa 289.51 Calculated Property
Pvap 202.66 kPa 300.05 Calculated Property
Pvap [1.06e-03; 4904.60] kPa [147.43; 443.20] KDB Vap... Show Hide
Equationln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A8.85412e+01
Coefficient B-5.68731e+03
Coefficient C-1.14326e+01
Coefficient D1.25220e-05
Temperature range, min.147.43
Temperature range, max.443.20
Pvap 1.06e-03 kPa 147.43 Calculated Property
Pvap 0.14 kPa 180.29 Calculated Property
Pvap 3.09 kPa 213.16 Calculated Property
Pvap 25.55 kPa 246.02 Calculated Property
Pvap 115.27 kPa 278.88 Calculated Property
Pvap 353.04 kPa 311.75 Calculated Property
Pvap 837.68 kPa 344.61 Calculated Property
Pvap 1674.48 kPa 377.47 Calculated Property
Pvap 2980.25 kPa 410.34 Calculated Property
Pvap 4904.60 kPa 443.20 Calculated Property

Similar Compounds

1-Butyn-3-yl radical. 2-Pentyne. 3-Hexyne. 1,5-Hexadiyne. 1,3-Hexadiyne. 3,5-Octadiyne. HCCCH2CH()CCH. Pent-2-ynal. 1,5-Octadiyne. 1-Butyne, 3-chloro-. 1-Pentyne. 1-Butyne, 3-methyl-. Pent-1-yn-3-yl. 4-Cyano-1-butyne. CHCH2CH3.

Find more compounds similar to 1-Butyne.

Sources

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.